4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase编号: 330313
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1n2c(cc1CN1CCC(Cc3nc(on3)C)CC1)CNCC2
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6O/c1-12-18-16(20-23-12)8-13-2-5-21(6-3-13)11-14-9-15-10-17-4-7-22(15)19-14/h9,13,17H,2-8,10-11H2,1H3
• InChIKey: JCFPHBOFHVVEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1793532
• LogD (pH = 7.4): -0.04746297
• Log P: 0.5831387
• 摩尔折射率: 100.1909 cm^3
• 极化性: 33.465576 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.09
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 4